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ENAMINE-ZINC03478658

 MMsINC code: MMs01464848
Type: Neutral
Formula: C21H24N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1OC)C(OC(C(=O)Nc1ccccc1)C)=O
InChI:   InChI=1/C21H24N2O6S/c1-15(20(24)22-17-8-4-3-5-9-17)29-21(25)16-10-11-18(28-2)19(14-16)30(26,27)23-12-6-7-13-23/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H,22,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.497 g/mol  logS: -4.60657  SlogP: 2.6637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398231  Sterimol/B1: 2.1248  Sterimol/B2: 2.38425  Sterimol/B3: 5.95316
  Sterimol/B4: 7.73561  Sterimol/L: 20.8754 
 
 Surface and Volume Properties
  Accessible surface: 706.514  Positive charged surface: 446.712  Negative charged surface: 259.802  Volume: 389.5
  Hydrophobic surface: 561.62  Hydrophilic surface: 144.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.